From owner-chemistry@ccl.net Fri Aug 22 03:42:00 2008 From: "Ol Ga eurisco1*pochta.ru" To: CCL Subject: CCL:G: how G03 builds promolecule density for Hirshfeld population analysi Message-Id: <-37594-080822034120-10230-xjzmDL7/S1jO0TH0++ZsCA---server.ccl.net> X-Original-From: "Ol Ga" Date: Fri, 22 Aug 2008 03:41:16 -0400 Sent to CCL by: "Ol Ga" [eurisco1#%#pochta.ru] Dear Alvaro! It is necessary to type 6D 10F in route section. It is not necessary to do atomic calculations. There are my answers if I understand you. F. DE PROFT, ALSENOY, PEETERS, LANGENAEKER, GEERLINGS Atomic Charges, Dipole Moments, and Fukui Functions Using the Hirshfeld Partitioning of the Electron Density, J Comput Chem 23: 11981209, 2002 the density constructed from superimposing the isolated electron densities of the atoms present at their position in the molecule (the so-called promolecule density) p. 1199 This approach is based on the idea to describe the molecule by dividing it into atoms and see how these atoms differ from the isolated atoms. p. 1199 Sincerely, Ol Ga ----- Original Message ----- > From: Alvaro Vazquez vama*o*xanum.uam.mx To: Ga, Ol Sent: Friday, August 22, 2008 3:25 AM Subject: CCL:G: how G03 builds promolecule density for Hirshfeld population analysis? Dear CCL readers, I found the option IOP(6/79=1) to get Hirshfeld charges in Gaussian03. I cannot notice the atomic calculations, how the promolecule density is build? Is there a specific basis set to work with that? Thanks in advance Alvaro From owner-chemistry@ccl.net Fri Aug 22 09:41:00 2008 From: "Raj S r.subramanian=ipc.uni-stuttgart.de" To: CCL Subject: CCL:G: opt and negligible forces Message-Id: <-37595-080822094017-3533-D339fVZUgIHm149P7W9dbA!^!server.ccl.net> X-Original-From: "Raj S" Date: Fri, 22 Aug 2008 09:40:14 -0400 Sent to CCL by: "Raj S" [r.subramanian#%#ipc.uni-stuttgart.de] Dear CCL users, when i try to optimize (G03) a Fe complex (4 py ligands around it and 2 acet.), i get a message like this:- Optimization completed on the basis of negligible forces. -Stationary point found. Only Forces were converged and both max. and RMS displacement were not converged. Minima should be very deep. I use b3lyp with cc-pvdz basis sets...for Fe sdd. #gfinput b3lyp/gen pseudo=read scf=(maxcycles=1000) opt Now i have some confusions...is it correct to start calculating normal frequencies on this optimized geometry??? or should i do use ultrafine or vtight and the calculate frequencies.. if some one have experience in this kindly advice me.. regards, raj s. From owner-chemistry@ccl.net Fri Aug 22 10:17:01 2008 From: "Matthew K Morantz matthew.morantz{}gmail.com" To: CCL Subject: CCL:G: Determining whether a transition is n-pi* or pi-pi* Message-Id: <-37596-080822045258-16256-9p+OCi4bxVM16jdexBAppA__server.ccl.net> X-Original-From: "Matthew K Morantz" Date: Fri, 22 Aug 2008 04:52:53 -0400 Sent to CCL by: "Matthew K Morantz" [matthew.morantz-.-gmail.com] Hi, Just a quick and simple question: I've optimized a D2h-symmetry molecule at the DFT-B3LYP-6/31G level of theory in Gaussian. I've figured out the HOMO-LUMO gap from the orbital energies. I'm now attempting to correlate this gap with the experimental max of the molecule. I know that E(HOMO-LUMO) = E(lambdamax) = hv and have calculated E(max)experimental and E(lambdamax)theoretical as a result. However, E(lambdamax)exp > E(lambdamax)theo and I want to check whether solvation effects could be expected to cause a red- or blue-shift. For this, I need to know whether the b1g --> b3u transition at max is n-->pi* or pi-->pi*. How do I go about figuring that out from my calculations? Thanks, Matthew Morantz matthew.morantz,,gmail.com From owner-chemistry@ccl.net Fri Aug 22 12:34:00 2008 From: "Cory Pye cpye^^^crux.smu.ca" To: CCL Subject: CCL:G: when NOT to use guess=read? Message-Id: <-37597-080822110926-26324-+JmpxllNLHhvWsPOhbZeWQ---server.ccl.net> X-Original-From: Cory Pye Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Fri, 22 Aug 2008 10:27:56 -0300 (ADT) MIME-Version: 1.0 Sent to CCL by: Cory Pye [cpye#,#crux.smu.ca] Hello Antonio, I would hazard a "guess" that guess=read would perform poorly if (1) there is a large change in geometric structure, say when you do a wide-swath 2D fixed PES scan, eg. varying the two O-H distances in H2O independently, maybe. #N hf/6-311++G** scan O H1 O H1O H2 O H2O H1 H2OH H1O = 1.0 19 0.1 H2O = 1.0 19 0.1 H2OH = 105.0 Which would produce values such as H1O H2O 1.0 1.0 1.0 1.1 ... 1.0 3.0 1.1 1.0 <--- 1.1 1.1 The arrow indicates where you might have SCF problems becasue of the large sudden change in H2O. (2) If you are restarting an SCF that is already diverging (error is getting large or oscillating), guess=read would just read in the crappy guess. (3) I have found that it is always a good idea to use the MO guess (and also geometry and force constants) from an optimized lower-level theory with frequency calculation to verify signature of Hessian) to start a higher level (e.g guess=read, geom=allcheck, Opt=ReadFC) unless the optimized geometry is a poor choice. On Thu, 21 Aug 2008, Antonio G. De Crisci antonio.decrisci(a)utoronto.ca wrote: > Hello All, > > In Gaussian 03, when is it NOT a good idea to use the guess=read option? For example, when performing several calculations on the same molecule, which may including tweaking of the grids, changing the threshold criteria, level of theory or from check files of a failed/crashed/incomplete calculation. I guess im just wondering how smart that guess=read option is when you use it and whether you should start the guess from scratch instead (no puns intended). > > Thanks in advance for your time. > Antonio De Crisci > University of Toronto > From owner-chemistry@ccl.net Fri Aug 22 15:23:01 2008 From: "John McKelvey jmmckel*_*gmail.com" To: CCL Subject: CCL:G: Determining whether a transition is n-pi* or pi-pi* Message-Id: <-37598-080822131514-7626-wRVe8VpVubvLUsgdRUDTVw.:.server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_36727_18474373.1219422391207" Date: Fri, 22 Aug 2008 12:26:31 -0400 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel[A]gmail.com] ------=_Part_36727_18474373.1219422391207 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline One immediate check is whether or not the computed oscillator strength is exactly 0, which it should be for n-pi* for D2h in something like D2h p-quinone, or tetra-aza benzene or naphthalene, for example. Cheers! John McKelvey On Fri, Aug 22, 2008 at 4:52 AM, Matthew K Morantz matthew.morantz{} gmail.com wrote: > > Sent to CCL by: "Matthew K Morantz" [matthew.morantz-.-gmail.com] > Hi, > > Just a quick and simple question: > > I've optimized a D2h-symmetry molecule at the DFT-B3LYP-6/31G level of > theory in Gaussian. I've figured out the HOMO-LUMO gap from the orbital > energies. > I'm now attempting to correlate this gap with the experimental max of the > molecule. > I know that E(HOMO-LUMO) = E(lambdamax) = hv and have calculated > E(max)experimental and E(lambdamax)theoretical as a result. > > However, E(lambdamax)exp > E(lambdamax)theo and I want to check whether > solvation effects could be expected to cause a red- or blue-shift. For this, > I need to know whether the b1g --> b3u transition at max is n-->pi* or > pi-->pi*. > > How do I go about figuring that out from my calculations? > > Thanks, > > Matthew Morantz > matthew.morantz:+:gmail.com> > > ------=_Part_36727_18474373.1219422391207 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
One immediate check is whether or not the computed oscillator strength is exactly 0, which it should be for n-pi* for D2h in something like D2h p-quinone, or tetra-aza benzene or naphthalene, for example.

Cheers!

John McKelvey

On Fri, Aug 22, 2008 at 4:52 AM, Matthew K Morantz matthew.morantz{}gmail.com <owner-chemistry||ccl.net> wrote:

Sent to CCL by: "Matthew K Morantz" [matthew.morantz-.-gmail.com]
Hi,

Just a quick and simple question:

I've optimized a D2h-symmetry molecule at the DFT-B3LYP-6/31G level of theory in Gaussian. I've figured out the HOMO-LUMO gap from the orbital energies.
I'm now attempting to correlate this gap with the experimental max of the molecule.
I know that E(HOMO-LUMO) = E(lambdamax) = hv and have calculated E(max)experimental and E(lambdamax)theoretical as a result.

However, E(lambdamax)exp > E(lambdamax)theo and I want to check whether solvation effects could be expected to cause a red- or blue-shift. For this, I need to know whether the b1g --> b3u transition at max is n-->pi* or pi-->pi*.

How do I go about figuring that out from my calculations?

Thanks,

Matthew Morantz
matthew.morantz:+:gmail.com



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------=_Part_36727_18474373.1219422391207-- From owner-chemistry@ccl.net Fri Aug 22 16:21:01 2008 From: "A VM fray.gory ~~ gmail.com" To: CCL Subject: CCL:G: how G03 builds promolecule density for Hirshfeld population analysi Message-Id: <-37599-080822121236-3557-UpOvAv3pUx4OZIgXcZ0gZg---server.ccl.net> X-Original-From: "A VM" Content-Type: multipart/alternative; boundary="----=_Part_56093_9440693.1219421542443" Date: Fri, 22 Aug 2008 11:12:22 -0500 MIME-Version: 1.0 Sent to CCL by: "A VM" [fray.gory/a\gmail.com] ------=_Part_56093_9440693.1219421542443 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Ol Ga, First, thanks so much by your answer. If the program does not make atomic calculations to have the density of isolated atoms, then these densities come from a database. Here is my question, how is the database done? Alvaro On 8/22/08, Ol Ga eurisco1*pochta.ru wrote: > > > Sent to CCL by: "Ol Ga" [eurisco1#%#pochta.ru] > > Dear Alvaro! > > It is necessary to type 6D 10F in route section. > > It is not necessary to do atomic calculations. There are my answers if I > understand you. > > F. DE PROFT, ALSENOY, PEETERS, LANGENAEKER, GEERLINGS > Atomic Charges, Dipole Moments, and Fukui Functions > Using the Hirshfeld Partitioning of the Electron Density, J Comput Chem 23: > 11981209, 2002 > > > the density constructed from superimposing the isolated electron densities > of the atoms present at their position in > the molecule (the so-called promolecule density) p. 1199 > > This approach is based on the idea to describe the molecule by dividing it > into atoms and see how these atoms differ from the > isolated atoms. p. 1199 > > > Sincerely, > > Ol Ga > > > ----- Original Message ----- > > From: Alvaro Vazquez vama*o*xanum.uam.mx > To: Ga, Ol > Sent: Friday, August 22, 2008 3:25 AM > Subject: CCL:G: how G03 builds promolecule density for Hirshfeld population > analysis? > > > Dear CCL readers, > > I found the option IOP(6/79=1) to get Hirshfeld charges in Gaussian03. > I cannot notice the atomic calculations, how the promolecule density is > build? > > Is there a specific basis set to work with that? > > Thanks in advance > Alvaro> > > ------=_Part_56093_9440693.1219421542443 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Dear  Ol Ga,
 
First, thanks so much by your answer.
 
If the program does not make atomic calculations to
have the density of isolated atoms, then these
densities come from a database. Here is my question,
how is the database done?
 
Alvaro
 
On 8/22/08, Ol Ga eurisco1*pochta.ru <owner-chemistry%a%ccl.net> wrote:

Sent to CCL by: "Ol  Ga" [eurisco1#%#pochta.ru]

Dear Alvaro!

It is necessary to type 6D 10F in route section.

It is not necessary to do atomic calculations. There are my answers if I understand you.

F. DE PROFT, ALSENOY, PEETERS, LANGENAEKER, GEERLINGS
Atomic Charges, Dipole Moments, and Fukui Functions
Using the Hirshfeld Partitioning of the Electron Density, J Comput Chem 23: 11981209, 2002


the density constructed from superimposing the isolated electron densities of the atoms present at their position in
the molecule (the so-called promolecule density) p. 1199

This approach is based on the idea to describe the molecule by dividing it into atoms and see how these atoms differ from the
isolated atoms.  p. 1199


Sincerely,

Ol Ga


----- Original Message -----
> From: Alvaro Vazquez vama*o*xanum.uam.mx
To: Ga, Ol
Sent: Friday, August 22, 2008 3:25 AM
Subject: CCL:G: how G03 builds promolecule density for Hirshfeld population analysis?


Dear CCL readers,

I found the option IOP(6/79=1) to get Hirshfeld charges in Gaussian03.
I cannot notice the atomic calculations, how the promolecule density is build?

Is there a specific basis set to work with that?

Thanks in advance
Alvaro



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------=_Part_56093_9440693.1219421542443-- From owner-chemistry@ccl.net Fri Aug 22 21:26:00 2008 From: "=?GB2312?B?wbrLrA==?= lsveracool]_[gmail.com" To: CCL Subject: CCL:G: A problem in calculation of single point with MP2 Message-Id: <-37600-080822212408-4450-UNx87URgxW7cVfCZQnK2iA{}server.ccl.net> X-Original-From: "=?GB2312?B?wbrLrA==?=" Content-Type: multipart/alternative; boundary="----=_Part_62028_6534004.1219454636905" Date: Sat, 23 Aug 2008 09:23:56 +0800 MIME-Version: 1.0 Sent to CCL by: "=?GB2312?B?wbrLrA==?=" [lsveracool,,gmail.com] ------=_Part_62028_6534004.1219454636905 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear All I meet a problem when I calculate single point of TS with MP2 method. I have tried guess=harris,huckel,indo,core... the errors are the same just as follow: "Inaccurate quadrature in CalDSu. Error termination via Lnk1e in /home/chem/lbmce/g03/l801.exe" However, the two reactants end normally. I really feel confused. Hope anyone can help me. Thanks very much. the head of the file is : #p mp2/gen scf=tight guess=..(or no guess) and the tail of the file: 1 2 3 4 5 6 7 6-311++g(2df,2p) **** 8 9 10 11 ..... 6-311+g(d.p) **** sincerely vera ------=_Part_62028_6534004.1219454636905 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
 Dear All
 I meet a problem when I calculate single point of TS with MP2 method. I have tried guess=harris,huckel,indo,core...  the errors are the same just as follow:
 "Inaccurate quadrature in CalDSu.
 Error termination via Lnk1e in /home/chem/lbmce/g03/l801.exe"
 
However, the two reactants end normally. I really feel confused.
Hope anyone can help me. Thanks very much.
 
the head of the file is : #p mp2/gen scf=tight guess=..(or no guess)
and  the tail of the file: 
1 2 3 4 5 6 7
 6-311++g(2df,2p)
****
8 9 10 11 .....
6-311+g(d.p)
****
 
sincerely vera
------=_Part_62028_6534004.1219454636905--